CID 122178983

Chembl3581616

Structural Information

Molecular Formula
C36H58O8
SMILES
CC(=CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]45C[C@@]4([C@@]3([C@@H](C[C@H]2C1(C)C)O)C)CC[C@H]5[C@@H]6C[C@@H](O[C@H]6OC)[C@@H](C(C)(CO)O)O)C)C
InChI
InChI=1S/C36H58O8/c1-20(2)15-28(39)44-27-11-12-32(5)24-10-13-35-18-36(35,34(24,7)26(38)17-25(32)31(27,3)4)14-9-22(35)21-16-23(43-30(21)42-8)29(40)33(6,41)19-37/h15,21-27,29-30,37-38,40-41H,9-14,16-19H2,1-8H3/t21-,22-,23+,24+,25-,26+,27-,29-,30+,32+,33?,34-,35+,36+/m0/s1
InChIKey
HJLXIEMILCSVEY-UPHZKGCCSA-N
Compound name
[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-2-methoxy-5-[(1S)-1,2,3-trihydroxy-2-methylpropyl]oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.41315 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.42043 234.6
[M+Na]+ 641.40237 236.0
[M-H]- 617.40587 237.5
[M+NH4]+ 636.44697 243.9
[M+K]+ 657.37631 235.7
[M+H-H2O]+ 601.41041 236.6
[M+HCOO]- 663.41135 225.9
[M+CH3COO]- 677.42700 258.9
[M+Na-2H]- 639.38782 230.7
[M]+ 618.41260 236.5
[M]- 618.41370 236.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.